N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 376116
• 分子式: C25H21F3N4O3
• 平均质量: 482.4544496
• 单一同位素质量: 482.15657521
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1ccc(cc1F)F)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H21F3N4O3/c1-35-13-23(33)31-19-9-20(25(34)29-11-16-4-7-18(27)8-21(16)28)24-22(10-19)30-14-32(24)12-15-2-5-17(26)6-3-15/h2-10,14H,11-13H2,1H3,(H,29,34)(H,31,33)
• InChIKey: FVWCAGNWNSEDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: N-(2,4-difluorobenzyl)-1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.433287
• LogD (pH = 7.4): 3.497235
• Log P: 3.4981372
• 摩尔折射率: 125.0311 cm^3
• 极化性: 46.75173 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.32
• LOG S: -7.02
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7